{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 674808
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: n1c(noc1CN(CCCN1CCOCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CCCN1CCOCC1
• InChI: InChI=1S/C17H23ClN4O2/c1-21(7-2-8-22-9-11-23-12-10-22)13-16-19-17(20-24-16)14-3-5-15(18)6-4-14/h3-6H,2,7-13H2,1H3
• InChIKey: KTDOPPYUEYSWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.049054354
• LogD (pH = 7.4): 1.9976089
• Log P: 2.5928624
• 摩尔折射率: 106.7187 cm^3
• 极化性: 37.17973 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -0.72
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7